1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine

C35H28N4 — CID 135028140

IUPAC1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc5ccccc5c4)nc4n3-c3ccccc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H28N4/c36-35(20-7-21-35)27-18-16-24(17-19-27)33-32(26-15-14-23-8-1-2-9-25(23)22-26)38-34-28-10-3-4-11-29(28)37-30-12-5-6-13-31(30)39(33)34/h1-6,8-19,22,37H,7,20-21,36H2
InChIKeyPWCRPCZLVBOZIB-UHFFFAOYSA-N
MW504.64 g/mol
LogP8.42
Rot. Bonds3

About 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine

1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine (PubChem CID 135028140) has the molecular formula C35H28N4 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine
PubChem CID135028140
Molecular FormulaC35H28N4
Molecular Weight504.64 g/mol
Exact Mass504.23
IUPAC Name1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4ccc5ccccc5c4)nc4n3-c3ccccc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C35H28N4/c36-35(20-7-21-35)27-18-16-24(17-19-27)33-32(26-15-14-23-8-1-2-9-25(23)22-26)38-34-28-10-3-4-11-29(28)37-30-12-5-6-13-31(30)39(33)34/h1-6,8-19,22,37H,7,20-21,36H2
InChIKeyPWCRPCZLVBOZIB-UHFFFAOYSA-N
XLogP8.42
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine (CID 135028140) is 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3c(-c4ccc5ccccc5c4)nc4n3-c3ccccc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine?
The InChIKey is PWCRPCZLVBOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4/c36-35(20-7-21-35)27-18-16-24(17-19-27)33-32(26-15-14-23-8-1-2-9-25(23)22-26)38-34-28-10-3-4-11-29(28)37-30-12-5-6-13-31(30)39(33)34/h1-6,8-19,22,37H,7,20-21,36H2.
What are the key properties of 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine?
1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine has a molecular weight of 504.64 g/mol, XLogP of 8.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-naphthalen-2-yl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-3-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 135028140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).